N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 747657
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: N1=C(C(=O)NCC(Cc2sccc2)CO)CCC(=O)N1
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C13H17N3O3S/c17-8-9(6-10-2-1-5-20-10)7-14-13(19)11-3-4-12(18)16-15-11/h1-2,5,9,17H,3-4,6-8H2,(H,14,19)(H,16,18)
• InChIKey: IBHLAMHQSWUTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642807
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.29446298
• LogD (pH = 7.4): 0.2944413
• Log P: 0.2944633
• 摩尔折射率: 75.1952 cm^3
• 极化性: 28.688108 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.95
• LOG S: -1.85
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 6